1-(4H-pyrimidin-3-yl)ethanone

C6H8N2O — CID 54275998

IUPAC1-(4H-pyrimidin-3-yl)ethanone
SMILESCC(=O)N1C=NC=CC1
InChIInChI=1S/C6H8N2O/c1-6(9)8-4-2-3-7-5-8/h2-3,5H,4H2,1H3
InChIKeyRNLXVHQEZZVFBT-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.39
Rot. Bonds

About 1-(4H-pyrimidin-3-yl)ethanone

1-(4H-pyrimidin-3-yl)ethanone (PubChem CID 54275998) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1-(4H-pyrimidin-3-yl)ethanone.

Molecular Properties

Compound Name1-(4H-pyrimidin-3-yl)ethanone
PubChem CID54275998
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1-(4H-pyrimidin-3-yl)ethanone
SMILESCC(=O)N1C=NC=CC1
InChIInChI=1S/C6H8N2O/c1-6(9)8-4-2-3-7-5-8/h2-3,5H,4H2,1H3
InChIKeyRNLXVHQEZZVFBT-UHFFFAOYSA-N
XLogP0.39
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4H-pyrimidin-3-yl)ethanone?
The IUPAC name of 1-(4H-pyrimidin-3-yl)ethanone (CID 54275998) is 1-(4H-pyrimidin-3-yl)ethanone.
What is the SMILES notation for 1-(4H-pyrimidin-3-yl)ethanone?
The canonical SMILES for 1-(4H-pyrimidin-3-yl)ethanone is CC(=O)N1C=NC=CC1.
What is the InChIKey of 1-(4H-pyrimidin-3-yl)ethanone?
The InChIKey is RNLXVHQEZZVFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-6(9)8-4-2-3-7-5-8/h2-3,5H,4H2,1H3.
What are the key properties of 1-(4H-pyrimidin-3-yl)ethanone?
1-(4H-pyrimidin-3-yl)ethanone has a molecular weight of 124.14 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4H-pyrimidin-3-yl)ethanone is sourced from PubChem (CID 54275998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).